1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C21H20FIN4O2 — CID 100764370

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FIN4O2/c22-16-3-7-18(8-4-16)26-11-13-27(14-12-26)20(28)10-9-19-24-21(25-29-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2
InChIKeyMXOQBZDHOYALJH-UHFFFAOYSA-N
MW506.32 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 100764370) has the molecular formula C21H20FIN4O2 and a molecular weight of 506.32 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID100764370
Molecular FormulaC21H20FIN4O2
Molecular Weight506.32 g/mol
Exact Mass506.06
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FIN4O2/c22-16-3-7-18(8-4-16)26-11-13-27(14-12-26)20(28)10-9-19-24-21(25-29-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2
InChIKeyMXOQBZDHOYALJH-UHFFFAOYSA-N
XLogP3.76
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967203
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
4-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720845
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764354
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38910307

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 100764370) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(I)cc2)no1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is MXOQBZDHOYALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FIN4O2/c22-16-3-7-18(8-4-16)26-11-13-27(14-12-26)20(28)10-9-19-24-21(25-29-19)15-1-5-17(23)6-2-15/h1-8H,9-14H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 506.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 100764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).